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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART)

Fig. 2

Radial distribution functions for a selection of probe pairs for the Factor-Xa simulations with (blue curves) and without (orange curves) PART restraints. Radial distribution functions were calculated as an average over the ten MD replicas of the simulations with and without PART restraints. As a reference, the RDF for formamide is also shown, a molecule for which aggregation does not take place, hence the simulations with and without PART generated restraints have the same, overlapping RDF curve

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Journal of Cheminformatics

ISSN: 1758-2946

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